SEQ2FUN

BioLiP

PDB CCD ID: AER
Number of entries in BioLiP: 16
Chemical formula: C24 H31 N O
InChI: InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
CACTVS 3.370C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
OpenEye OEToolkits 1.7.2C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O
ACDLabs 12.01OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4
OpenEye OEToolkits 1.7.2CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O
Name:Abiraterone;
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
ChEMBL: CHEMBL254328
DrugBank: DB05812
ZINC: ZINC000003797541
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).